Ligand profile

EX7

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_3495 — pantetheine-phosphate adenylyltransferase

Via homolog PDB 6ccq UniProt P0A6I6 Formula C₁₅H₁₃ClN₂O
Mol. weight 272.74 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
EX7
PDB
6ccq
UniProt (similar protein)
P0A6I6
Target protein
VK055_3495

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 272.74 Da
LogP (Crippen) 3.71
H-bond donors 2
H-bond acceptors 2
TPSA 48.91 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 19
Fraction sp³ C 0.13
Formula C₁₅H₁₃ClN₂O

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 48.9
  • −1 ≤ LogP ≤ 5 3.71
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 272.7
  • LogP ≤ 5 3.71
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 48.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(cc(c1)Cl)CCc2[nH]c3c(n2)cccc3O
InChI 
InChI=1S/C15H13ClN2O/c16-11-4-1-3-10(9-11)7-8-14-17-12-5-2-6-13(19)15(12)18-14/h1-6,9,19H,7-8H2,(H,17,18)
InChIKey 
OTJBWWCEPHZWEI-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF01467

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_3495.

PDB 21

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)